ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate

C19H24F2O3S — CID 67252078

IUPACethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SC(C)OC)cc1
InChIInChI=1S/C19H24F2O3S/c1-4-24-19(22)16(9-13-10-17(20)18(21)11-13)14-5-7-15(8-6-14)25-12(2)23-3/h5-9,12-13,17-18H,4,10-11H2,1-3H3/b16-9+/t12?,13?,17-,18+
InChIKeyZFMNCECZFRHJHA-XOUBUBAESA-N
MW370.46 g/mol
LogP4.80
Rot. Bonds7

About ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate

ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate (PubChem CID 67252078) has the molecular formula C19H24F2O3S and a molecular weight of 370.46 g/mol. Its IUPAC name is ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate
PubChem CID67252078
Molecular FormulaC19H24F2O3S
Molecular Weight370.46 g/mol
Exact Mass370.14
IUPAC Nameethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SC(C)OC)cc1
InChIInChI=1S/C19H24F2O3S/c1-4-24-19(22)16(9-13-10-17(20)18(21)11-13)14-5-7-15(8-6-14)25-12(2)23-3/h5-9,12-13,17-18H,4,10-11H2,1-3H3/b16-9+/t12?,13?,17-,18+
InChIKeyZFMNCECZFRHJHA-XOUBUBAESA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
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ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
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CID 82164881

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate (CID 67252078) is ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate is CCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SC(C)OC)cc1.
What is the InChIKey of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate?
The InChIKey is ZFMNCECZFRHJHA-XOUBUBAESA-N. The full InChI is InChI=1S/C19H24F2O3S/c1-4-24-19(22)16(9-13-10-17(20)18(21)11-13)14-5-7-15(8-6-14)25-12(2)23-3/h5-9,12-13,17-18H,4,10-11H2,1-3H3/b16-9+/t12?,13?,17-,18+.
What are the key properties of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate?
ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate has a molecular weight of 370.46 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[4-(1-methoxyethylsulfanyl)phenyl]prop-2-enoate is sourced from PubChem (CID 67252078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).